4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol

C14H17FO3 — CID 178098764

IUPAC4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol
SMILESCc1cc(O)c(C2C=C(CO)CCC2)c(O)c1F
InChIInChI=1S/C14H17FO3/c1-8-5-11(17)12(14(18)13(8)15)10-4-2-3-9(6-10)7-16/h5-6,10,16-18H,2-4,7H2,1H3
InChIKeyUJFJPVXXPJHDGY-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.73
Rot. Bonds2

About 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol

4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol (PubChem CID 178098764) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol
PubChem CID178098764
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol
SMILESCc1cc(O)c(C2C=C(CO)CCC2)c(O)c1F
InChIInChI=1S/C14H17FO3/c1-8-5-11(17)12(14(18)13(8)15)10-4-2-3-9(6-10)7-16/h5-6,10,16-18H,2-4,7H2,1H3
InChIKeyUJFJPVXXPJHDGY-UHFFFAOYSA-N
XLogP2.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol?
The IUPAC name of 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol (CID 178098764) is 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol.
What is the SMILES notation for 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol?
The canonical SMILES for 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol is Cc1cc(O)c(C2C=C(CO)CCC2)c(O)c1F.
What is the InChIKey of 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol?
The InChIKey is UJFJPVXXPJHDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-8-5-11(17)12(14(18)13(8)15)10-4-2-3-9(6-10)7-16/h5-6,10,16-18H,2-4,7H2,1H3.
What are the key properties of 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol?
4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol has a molecular weight of 252.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol is sourced from PubChem (CID 178098764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).